2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene

• ChemBase编号: 178336
• 分子式: C21H17N
• 平均质量: 283.36638
• 单一同位素质量: 283.13609955
• SMILES: c12ccc3c(c1CCCC2)nc1c(c3)c2c(cc1)cccc2
• Canonical SMILES: C1CCc2c(C1)ccc1c2nc2ccc3c(c2c1)cccc3
• InChI: InChI=1S/C21H17N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1,3,5,7,9-13H,2,4,6,8H2
• InChIKey: LUBXPQHUZPTKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1,3,9,11,13,15,17,19,21-nonaene
• IUPAC传统名: 2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1,3,9,11,13,15,17,19,21-nonaene
• 别名: 8,9,10,11-Tetrahydro-dibenz[a,h]acridine; 8,9,10,11-Tetrahydrodibenz(a,h)acridine

登记号

• CAS号: 97135-12-1
• PubChem SID: 164234246
• PubChem CID: 3551465

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.4080653
• LogD (pH = 7.4): 5.9339933
• Log P: 5.9479585
• 摩尔折射率: 89.9899 cm^3
• 极化性: 38.87047 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Benzene; Chloroform; Dichloromethane
• 外观: Brownish Yellow
• 熔点: 170 - 171°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Store in Freezer

详细说明

Toronto Research Chemicals - T293400

This compound is an interesting intermediate in the synthesiis of the epoxy-diol derivtives of dibenz(a,h)acridine (Catalogue number D41690) which is the proximate or ultimate carcinogen.

参考文献

• S. Kumar: JOC, 50, 3070-3073 (1985)